readXDS_ASCII: Load an XDS_ASCII file.

In cry: Statistics for Structural Crystallography

Load an XDS_ASCII file.

Description

Function to load XDS_ASCII.HKL files into a named list with three components called processing_info, header and reflections (see details further down).

Usage

readXDS_ASCII(filename, message = FALSE)

Arguments

filename	A character string. The path to a valid XDS ASCII file.
message	A logical variable. If TRUE (default) the function prints a message highlighting what is included in the xds header. If filename is not a valid XDS ascii file, the function returns 'NULL' and prints out a warning message.

Details

This function reads in all data from an XDS_ASCII data file and organises them into a named list. The list's name are:

processing_info

This list component includes three logical variables, MERGE, FRIEDEL and PROFILE. Their TRUE/FALSE value reflect features of the XDS_ASCII file connected with the specific processing performed to obtain the file itself (for more details see https://xds.mr.mpg.de/).

header

This list includes several components, like for instance SPACE_GROUP_NUMBER or UNIT_CELL_CONSTANTS, which give informations on the crystal and the experiment generating the data.

reflections

This data.frame includes the actual experimental data, i.e. the observations collected during the X-ray diffraction experiment on the crystal (or crystals). The number and type of columns can vary.

Value

A named list (see details).

Examples

# Load one of the XDS ASCII files included with
# this distribution of cry
datadir <- system.file("extdata",package="cry")
filename <- file.path(datadir,"xds00_ascii.hkl")
ltmp <- readXDS_ASCII(filename,message=FALSE)
print(names(ltmp))
print(ltmp$reflections[1:5,])

cry documentation built on Oct. 10, 2022, 9:06 a.m.